#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1004013.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_La3Nb2N6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Lanthanum three niobium two hexanitride' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'La3 N6 Nb2' _chemical_formula_weight 686.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nb' 'Nb' -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'La' 'La' -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I4/mmm loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, -z' 'x, -y, -z' 'y, x, -z' '-y, -x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z' '-x, y, z' '-y, -x, z' 'y, x, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _publ_author_name 'Cario L, Gal ZA, Braun TP, DiSalvo FJ, Blaschkowski B, Meyer HJ' _journal_name_full ; Journal of Solid State Chemistry ; _journal_volume 162 _journal_year 2001 _journal_page_first 90 _journal_page_last 95 _cell_length_a 4.0698(5) _cell_length_b 4.0698(5) _cell_length_c 20.154(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 333.81(8) _cell_formula_units_Z 2 _cell_measurement_temperature 155(5) _cell_measurement_reflns_used 776 _cell_measurement_theta_min 2.02 _cell_measurement_theta_max 27.68 _exptl_crystal_description 'truncated parallelepiped' _exptl_crystal_colour black _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.046 _exptl_crystal_size_min 0.020 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.831 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 590 _exptl_absorpt_coefficient_mu 22.035 _exptl_absorpt_correction_type Analytical _exptl_absorpt_correction_T_min 0.31199 _exptl_absorpt_correction_T_max 0.66225 _exptl_absorpt_process_details 'Gaussian face-indexed absorption correction' _exptl_special_details ; ? ; _diffrn_ambient_temperature 155(5) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'brucker Smart CCD' _diffrn_measurement_method (-scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1202 _diffrn_reflns_av_R_equivalents 0.0539 _diffrn_reflns_av_sigmaI/netI 0.0237 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 27.68 _reflns_number_total 153 _reflns_number_gt 149 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Brucker Smart 5.050' _computing_cell_refinement 'Brucker Smart 5.050' _computing_data_reduction 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.9226P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0053(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 153 _refine_ls_number_parameters 14 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0211 _refine_ls_R_factor_gt 0.0204 _refine_ls_wR_factor_ref 0.0373 _refine_ls_wR_factor_gt 0.0372 _refine_ls_goodness_of_fit_ref 1.350 _refine_ls_restrained_S_all 1.350 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nb1 4e 0.0000 0.0000 0.39895(5) 0.0035(3) Uani 1 8 d S . . La2 2a 0.0000 0.0000 0.0000 0.0032(3) Uani 1 16 d S . . La3 4e 0.0000 0.0000 0.82019(3) 0.0043(3) Uani 1 8 d S . . N1 4e 0.0000 0.0000 0.3019(5) 0.012(2) Uiso 1 8 d S . . N2 4e 0.0000 0.5000 0.4153(3) 0.0069(13) Uiso 1 4 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Nb1 0.0037(4) 0.0037(4) 0.0030(5) 0.000 0.000 0.000 La2 0.0039(4) 0.0039(4) 0.0018(4) 0.000 0.000 0.000 La3 0.0049(3) 0.0049(3) 0.0032(4) 0.000 0.000 0.000 _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.68 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.048 _refine_diff_density_min -1.509 _refine_diff_density_rms 0.254